(2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one

C16H12O6 — CID 169438541

IUPAC(2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILES[2H]C([2H])([2H])Oc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1O
InChIInChI=1S/C16H12O6/c1-21-12-3-2-8(4-10(12)18)5-14-16(20)15-11(19)6-9(17)7-13(15)22-14/h2-7,17-19H,1H3/b14-5-/i1D3
InChIKeyWKEOZXMSVNVPCM-ASUDCTPZSA-N
MW303.28 g/mol
LogP2.43
Rot. Bonds3

About (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 169438541) has the molecular formula C16H12O6 and a molecular weight of 303.28 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID169438541
Molecular FormulaC16H12O6
Molecular Weight303.28 g/mol
Exact Mass303.08
IUPAC Name(2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILES[2H]C([2H])([2H])Oc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1O
InChIInChI=1S/C16H12O6/c1-21-12-3-2-8(4-10(12)18)5-14-16(20)15-11(19)6-9(17)7-13(15)22-14/h2-7,17-19H,1H3/b14-5-/i1D3
InChIKeyWKEOZXMSVNVPCM-ASUDCTPZSA-N
XLogP2.43
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(2Z)-4,6-dihydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 46838130
(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 139359988
2-[(4-fluorophenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 71395967
(2Z)-4,6-dihydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 90676895
4,6-dihydroxy-2-[(4-propoxyphenyl)methylidene]-1-benzofuran-3-one
CID 91214712
(2Z)-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 11949446
(2Z)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 17476607
5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one
CID 171131542
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4,5-dimethoxy-1-benzofuran-3-one
CID 10382733
(2Z)-2-[(3,5-dichlorophenyl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 71687808
7-chloro-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171130256

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one (CID 169438541) is (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one is [2H]C([2H])([2H])Oc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1O.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is WKEOZXMSVNVPCM-ASUDCTPZSA-N. The full InChI is InChI=1S/C16H12O6/c1-21-12-3-2-8(4-10(12)18)5-14-16(20)15-11(19)6-9(17)7-13(15)22-14/h2-7,17-19H,1H3/b14-5-/i1D3.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 303.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[[3-hydroxy-4-(trideuteriomethoxy)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 169438541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).